CID 514651

Schembl5388526

Structural Information

Molecular Formula
C36H43N3O5
SMILES
CC1=CC=CC=C1CNC(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3CN2C(=O)[C@H]([C@H](CC4=CC=CC=C4)NC(=O)C5=C(C(=CC=C5)O)C)O
InChI
InChI=1S/C36H43N3O5/c1-23-11-6-7-15-27(23)21-37-35(43)31-20-26-14-8-9-16-28(26)22-39(31)36(44)33(41)30(19-25-12-4-3-5-13-25)38-34(42)29-17-10-18-32(40)24(29)2/h3-7,10-13,15,17-18,26,28,30-31,33,40-41H,8-9,14,16,19-22H2,1-2H3,(H,37,43)(H,38,42)/t26-,28+,30-,31-,33-/m0/s1
InChIKey
HJPZQKYCYHHKCI-PBXXGURBSA-N
Compound name
(3S,4aS,8aS)-2-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(2-methylphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

597.32025 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 598.32753 241.5
[M+Na]+ 620.30947 236.7
[M-H]- 596.31297 247.3
[M+NH4]+ 615.35407 239.4
[M+K]+ 636.28341 232.6
[M+H-H2O]+ 580.31751 228.9
[M+HCOO]- 642.31845 247.0
[M+CH3COO]- 656.33410 264.5
[M+Na-2H]- 618.29492 234.2
[M]+ 597.31970 233.5
[M]- 597.32080 233.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe